Mrv1909 04072120252D          

 32 36  0  0  0  0            999 V2000
   -3.1031    2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -0.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 30 23  2  0  0  0  0
 31 22  2  0  0  0  0
 32 23  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03336

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C2N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NC(=O)ON3)C(=O)NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16N4O5/c28-21(29)17-6-3-7-18-19(17)27(22(30)24-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-25-23(31)32-26-20/h1-11H,12H2,(H,24,30)(H,28,29)(H,25,26,31)

> <INCHI_KEY>
LLINNBQUGIKCPM-UHFFFAOYSA-N

> <FORMULA>
C23H16N4O5

> <MOLECULAR_WEIGHT>
428.404

> <EXACT_MASS>
428.112069631

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00044463310812327953

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74603113440001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-3-{[2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.5779509546666675

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.816723208086346

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3361943846991036

> <JCHEM_PKA_STRONGEST_BASIC>
-4.719018934688923

> <JCHEM_POLAR_SURFACE_AREA>
120.33

> <JCHEM_REFRACTIVITY>
126.35889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-3-{[2'-(5-oxo-2H-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03336

> <NAME>
Azilsartan M-II metabolite

$$$$